Publications
Publications by Category
2020
Zheng, Hui, Xiang-Guo Li, Richard Tran, Chi Chen, Matthew Horton, Donald Winston, Kristin A Persson, and Shyue Ping Ong."Grain boundary properties of elemental metals."Acta Materialia
186 (2020) 40 - 49. DOI
2019
Tran, Richard, Xiang-Guo Li, Joseph H Montoya, Donald Winston, Kristin A Persson, and Shyue Ping Ong."Anisotropic work function of elemental crystals."Surface Science
687 (2019) 48 - 55. DOI
Liu, Haodong, Zhuoying Zhu, Jason Huang, Xin He, Yan Chen, Rui Zhang, Ruoqian Lin, Yejing Li, Sicen Yu, Xing Xing, Qizhang Yan, Xiangguo Li, Matthew J Frost, Ke An, Jun Feng, Robert Kostecki, Huolin L Xin, Shyue Ping Ong, and Ping Liu."Elucidating the Limit of Li Insertion into the Spinel Li 4Ti 5O 12."ACS Materials Letters
1.1 (2019) 96 - 102. DOI
Zhou, Jun, Lei Shen, Miguel Dias Costa, Kristin A Persson, Shyue Ping Ong, Patrick Huck, Yunhao Lu, Xiaoyang Ma, Yiming Chen, Hanmei Tang, and Yuan Ping Feng."2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approaches."Scientific Data
6.1 (2019). DOI
2018
Ye, Weike, Chi Chen, Shyam S Dwaraknath, Anubhav Jain, Shyue Ping Ong, and Kristin A Persson."Harnessing the Materials Project for machine-learning and accelerated discoveryAbstract."MRS Bulletin
43.9 (2018) 664 - 669. DOI
Mathew, Kiran, Chen Zheng, Donald Winston, Chi Chen, Alan Dozier, John J Rehr, Shyue Ping Ong, and Kristin A Persson."High-throughput computational X-ray absorption spectroscopy."Scientific Data
5 (2018) 180151. DOI
Chu, Iek-heng, Sayan Roychowdhury, Daehui Han, Anubhav Jain, and Shyue Ping Ong."Predicting the volumes of crystals."Computational Materials Science
146 (2018) 184 - 192. DOI
Zheng, Chen, Kiran Mathew, Chi Chen, Yiming Chen, Hanmei Tang, Alan Dozier, Joshua J Kas, Fernando D Vila, John J Rehr, Louis F. J Piper, Kristin A Persson, and Shyue Ping Ong."Automated generation and ensemble-learned matching of X-ray absorption spectra."npj Computational Materials
4.1 (2018). DOI
2017
Mathew, Kiran, Joseph H Montoya, Alireza Faghaninia, Shyam S Dwaraknath, Muratahan Aykol, Hanmei Tang, Iek-heng Chu, Tess Smidt, Brandon Bocklund, Matthew Horton, John Dagdelen, Brandon Wood, Zi-Kui Liu, Jeffrey B Neaton, Shyue Ping Ong, Kristin A Persson, and Anubhav Jain."Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows."Computational Materials Science
139 (2017) 140 - 152. DOI
2016
Jain, Anubhav, Geoffroy Hautier, Shyue Ping Ong, and Kristin A Persson."New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationshipsAbstract."Journal of Materials Research
31.8 (2016) 977 - 994. DOI
Sun, Wenhao, Stephen T Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D Richards, Anthony C Gamst, Kristin A Persson, and Gerbrand Ceder."The thermodynamic scale of inorganic crystalline metastability."Science Advances
2.11 (2016) e1600225. DOI
Tran, Richard, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A Persson, and Shyue Ping Ong."Surface energies of elemental crystals."Scientific Data
3.1 (2016). DOI
Dunstan, Matthew T, Anubhav Jain, Wen Liu, Shyue Ping Ong, Tao Liu, Jeongjae Lee, Kristin A Persson, Stuart A Scott, John S Dennis, and Clare P Grey."Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture."Energy & Environmental Science
9.4 (2016) 1346 - 1360. DOI
2015
Jain, Anubhav, Shyue Ping Ong, Wei Chen, Bharat Medasan, Xiaohui Qu, Michael Kocher, Miriam Brafman, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier, Daniel Gunter, and Kristin A Persson."FireWorks: a dynamic workflow system designed for high-throughput applications."Concurrency and Computation: Practice and Experience
27.17 (2015) 5037 - 5059. DOI